4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile

C27H12I6N2 — CID 134365814

IUPAC4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile
SMILESN#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3I)c(I)c2)c(I)c1
InChIInChI=1S/C27H12I6N2/c28-20-10-18(26-22(30)5-14(12-34)6-23(26)31)3-1-16(20)9-17-2-4-19(11-21(17)29)27-24(32)7-15(13-35)8-25(27)33/h1-8,10-11H,9H2
InChIKeyUZYRXMUNDZVPTO-UHFFFAOYSA-N
MW1125.83 g/mol
LogP9.98
Rot. Bonds4

About 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile

4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile (PubChem CID 134365814) has the molecular formula C27H12I6N2 and a molecular weight of 1125.83 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile
PubChem CID134365814
Molecular FormulaC27H12I6N2
Molecular Weight1125.83 g/mol
Exact Mass1125.53
IUPAC Name4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile
SMILESN#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3I)c(I)c2)c(I)c1
InChIInChI=1S/C27H12I6N2/c28-20-10-18(26-22(30)5-14(12-34)6-23(26)31)3-1-16(20)9-17-2-4-19(11-21(17)29)27-24(32)7-15(13-35)8-25(27)33/h1-8,10-11H,9H2
InChIKeyUZYRXMUNDZVPTO-UHFFFAOYSA-N
XLogP9.98
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.83
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
CID 134365864
4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
CID 134365939
4-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
4-(aminooxymethyl)-3-iodobenzonitrile
CID 58989999
1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
CID 162566262
4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile
CID 144502275
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
CID 134365859
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-bromo-4-iodobenzonitrile
CID 26598355
3-fluoro-4,5-diiodobenzonitrile
CID 130840586
4-chloro-3-iodobenzonitrile
CID 16659396

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile (CID 134365814) is 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile is N#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3I)c(I)c2)c(I)c1.
What is the InChIKey of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile?
The InChIKey is UZYRXMUNDZVPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12I6N2/c28-20-10-18(26-22(30)5-14(12-34)6-23(26)31)3-1-16(20)9-17-2-4-19(11-21(17)29)27-24(32)7-15(13-35)8-25(27)33/h1-8,10-11H,9H2.
What are the key properties of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile?
4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile has a molecular weight of 1125.83 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile is sourced from PubChem (CID 134365814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).